logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05605310

 MMsINC code: MMs03322533
Type: Neutral
Formula: C18H16N2O3S
SMILES:   S1\C(=C\c2cc(OCc3ccccc3)c(OC)cc2)\C(=O)N=C1N
InChI:   InChI=1/C18H16N2O3S/c1-22-14-8-7-13(10-16-17(21)20-18(19)24-16)9-15(14)23-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,19,20,21)/b16-10+

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=91.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -5.16008  SlogP: 3.4696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558152  Sterimol/B1: 2.18944  Sterimol/B2: 3.70716  Sterimol/B3: 3.80003
  Sterimol/B4: 8.73626  Sterimol/L: 18.568 
 
 Surface and Volume Properties
  Accessible surface: 603.612  Positive charged surface: 367.413  Negative charged surface: 236.199  Volume: 313.25
  Hydrophobic surface: 412.972  Hydrophilic surface: 190.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.